Correlation of chemical structures with chromatographic peak retention times-just one way ACD/Labs offers a head start in faster method development

With the announcement of new ACD/Chrom Workbook-part of the ACD/Spectrus chemical and analytical knowledge management portfolio-and release of a new version of ACD/AutoChrom, ACD/Labs brings version 2012 of its software tools for chromatographers and separations scientists to the new Spectrus Platform.

Method development and optimization continue to be a major challenge in chromatography. The number of variables (column, mobile phase-isocratic/gradient elution, pH, temperature, etc.) call for time-consuming trial and error experimentation to find optimal conditions following quality by design (QbD) principles.

Version 2012 offers enhancements across the spectrum of ACD/Labs' chromatographic software tools to aid HPLC, LC/UV (DAD or PDA), GC, and CE separations. ACD/AutoChrom MDS provides a full suite of tools for method development following QbD principles for LC/MS and LC/UV systems, combined with instrument control for Agilent and Waters instruments. Instrument support has been extended to Waters Acquity UPLC H class instruments and additional detectors. The ACD/Spectrus platform also offers ACD/ChromGenius to help in method selection; and ACD/LC Simulator which offers the capability to model peak retention times from experimental methods, and propose methods that meet user criteria in terms of run time, resolution, retention factor (k'), and other criteria.

New ACD/Chrom Workbook, coming soon as part of the Spectrus portfolio of products, offers processing, analysis, and management of chromatographic data from a variety of instrument and data formats. It enables analytical chemists to exploit ACD/Labs' unique ability to assign/attach structures to chromatographic peaks to share their expertise.
Chromatographic method databases can be built by chromatography specialists with annotations and assignments and method conditions/parameters as an accessible and fully searchable separations knowledgebase. Searches in ACD/Labs format databases can be done by a variety of structure and text-based parameters (e.g., method parameters, user data) as a starting point for method development.

Continuing developments to the chromatography product line promise exciting functionality in the future.

Advanced Chemistry Development, Inc., (ACD/Labs) is a chemistry software company that develops and commercializes enterprise and desktop solutions to support R&D efforts, and preserve and re-use legacy chemical and analytical knowledge. ACD/Labs' areas of expertise include a unique knowledge management solution; spectroscopic data processing and interpretation for NMR, MS, LC/MS, IR, UV, other optical, and hyphenated instrumental techniques; chemical structure confirmation, verification, and elucidation; impurity, metabolism, and degradation research; ADME-Tox and physicochemical property prediction, and property-based lead optimization; chromatographic method development and optimization; and chemical nomenclature. We also provide integration with existing Informatics systems and undertake custom projects including enterprise-level automation. A private company founded in 1994, ACD/Labs has worldwide sales and support presence, with offices in N. America, Europe, and Asia. (www.acdlabs.com)